(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C10H6N2O4S2 — CID 50870227

IUPAC(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C10H6N2O4S2/c13-8-5(2-1-3-6(8)12(15)16)4-7-9(14)11-10(17)18-7/h1-4,13H,(H,11,14,17)/b7-4+
InChIKeyNDFXOTKZSWBOPV-QPJJXVBHSA-N
MW282.30 g/mol
LogP1.79
Rot. Bonds2

About (5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50870227) has the molecular formula C10H6N2O4S2 and a molecular weight of 282.30 g/mol. Its IUPAC name is (5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID50870227
Molecular FormulaC10H6N2O4S2
Molecular Weight282.30 g/mol
Exact Mass281.98
IUPAC Name(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C10H6N2O4S2/c13-8-5(2-1-3-6(8)12(15)16)4-7-9(14)11-10(17)18-7/h1-4,13H,(H,11,14,17)/b7-4+
InChIKeyNDFXOTKZSWBOPV-QPJJXVBHSA-N
XLogP1.79
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3-chloro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122580024
5-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2844824
5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3475304
5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351962
(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135641348
[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 5349330
(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1349962
(5Z)-2-amino-5-[(2-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazol-4-one
CID 6260214
(5E)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1241126
(5E)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2302246
5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3785989
(5Z)-5-[[2-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122580042

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50870227) is (5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C/c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of (5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NDFXOTKZSWBOPV-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H6N2O4S2/c13-8-5(2-1-3-6(8)12(15)16)4-7-9(14)11-10(17)18-7/h1-4,13H,(H,11,14,17)/b7-4+.
What are the key properties of (5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 282.30 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50870227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).